2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol

C22H44N6S — CID 173165605

IUPAC2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol
SMILESCCCCCCCCCCCCCCNc1nc(NCCC)nc(C(N)CS)n1
InChIInChI=1S/C22H44N6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-25-22-27-20(19(23)18-29)26-21(28-22)24-16-4-2/h19,29H,3-18,23H2,1-2H3,(H2,24,25,26,27,28)
InChIKeySQEUCGXSOOBNFB-UHFFFAOYSA-N
MW424.70 g/mol
LogP5.74
Rot. Bonds19

About 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol

2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol (PubChem CID 173165605) has the molecular formula C22H44N6S and a molecular weight of 424.70 g/mol. Its IUPAC name is 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol.

Molecular Properties

Compound Name2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol
PubChem CID173165605
Molecular FormulaC22H44N6S
Molecular Weight424.70 g/mol
Exact Mass424.33
IUPAC Name2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol
SMILESCCCCCCCCCCCCCCNc1nc(NCCC)nc(C(N)CS)n1
InChIInChI=1S/C22H44N6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-25-22-27-20(19(23)18-29)26-21(28-22)24-16-4-2/h19,29H,3-18,23H2,1-2H3,(H2,24,25,26,27,28)
InChIKeySQEUCGXSOOBNFB-UHFFFAOYSA-N
XLogP5.74
TPSA88.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol?
The IUPAC name of 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol (CID 173165605) is 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol.
What is the SMILES notation for 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol?
The canonical SMILES for 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol is CCCCCCCCCCCCCCNc1nc(NCCC)nc(C(N)CS)n1.
What is the InChIKey of 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol?
The InChIKey is SQEUCGXSOOBNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-25-22-27-20(19(23)18-29)26-21(28-22)24-16-4-2/h19,29H,3-18,23H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol?
2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol has a molecular weight of 424.70 g/mol, XLogP of 5.74, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(propylamino)-6-(tetradecylamino)-1,3,5-triazin-2-yl]ethanethiol is sourced from PubChem (CID 173165605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).